Tag Results

Items tagged with "qsar" (4)

Note: some items may not be visible to you, due to viewing permissions.

Workflows (4)

Taverna 1

Original Uploader

Thomasku

QSAR workflow to measure the time used for calculating different qsar properties (v1)

Created: 29/08/08 @ 13:31:12 | Last updated: 29/08/08 @ 13:40:52

Credits: Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This workflow loads molecules from a database. Each molecule goes through the atom typing, gets its explecite hydrogens and the detection of the hueckel aromaticity. After that different qsar properties will be calculated. The output of this workflow will be a qsar vector as a csv file and a file which contains the time needed to calculate each qsar property.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 88 times | Downloaded: 55 times

Tags (5):

View

Download (v1)

Taverna 1

Original Uploader

Thomasku

Calculation of molecular descriptors for molecules loaded from database (v1)

Created: 15/11/08 @ 15:12:05

Credits: Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 82 times | Downloaded: 25 times

Tags (9):

aromaticity detection
|
atom typing
|
cdk-taverna
|
iterative molecule from database loading
|
loading molecules from database
|
pgchem::tigress
|
postgres
|
qsar
|
save qsar vector in database

View

Download (v1)

Taverna 1

Original Uploader

Thomasku

ART2A Classification Workflow (v1)

Created: 17/11/08 @ 13:48:19

Credits: Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This workflow loads a vector from a database and performs an ART2A classification. The ART2A classificator contains various options which are changeable within the stored workflow configuration file. There is no UI for these content available.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 28 times | Downloaded: 11 times

Tags (5):